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The Journal of Organic Chemistry
|
September 5, 2015
GIAO C-H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward
María M Zanardi, Ariel M Sarotti
Organic & Biomolecular Chemistry
|
February 28, 2024
Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends
Lucas Passaglia, María M Zanardi, Ariel M Sarotti
The Journal of Organic Chemistry
|
November 19, 2015
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Nicolás Grimblat, María M Zanardi, Ariel M Sarotti
Organic Letters
|
December 14, 2019
Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations
María M Zanardi, Maribel O Marcarino, Ariel M Sarotti
The Journal of Organic Chemistry
|
February 18, 2017
Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods. Advantages of the Inclusion of Unscaled Data
María M Zanardi, Alejandra G Suárez, Ariel M Sarotti
Journal of Chemical Information and Modeling
|
November 10, 2025
Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations
José A Pérez, María M Zanardi, Ariel M Sarotti
Organic Letters
|
April 15, 2020
The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation
Maribel O Marcarino, María M Zanardi, Ariel M Sarotti
Natural Product Reports
|
July 2, 2021
A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide
Maribel O Marcarino, Soledad Cicetti, María M Zanardi, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2023
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen-Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory
Maribel O Marcarino, Lucas Passaglia, María M Zanardi, et al.
The Journal of Organic Chemistry
|
October 27, 2025
Mending Ties with Halogens. HALO-DP4+: An Approach for DP4+ Calculations in Organohalogenated Molecules
Lucas Passaglia, Bruno A Franco, María M Zanardi, et al.
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Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
The Journal of Organic Chemistry
|
September 5, 2015
GIAO C-H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward
María M Zanardi, Ariel M Sarotti
Organic & Biomolecular Chemistry
|
February 28, 2024
Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends
Lucas Passaglia, María M Zanardi, Ariel M Sarotti
The Journal of Organic Chemistry
|
November 19, 2015
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Nicolás Grimblat, María M Zanardi, Ariel M Sarotti
Organic Letters
|
December 14, 2019
Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations
María M Zanardi, Maribel O Marcarino, Ariel M Sarotti
The Journal of Organic Chemistry
|
February 18, 2017
Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods. Advantages of the Inclusion of Unscaled Data
María M Zanardi, Alejandra G Suárez, Ariel M Sarotti
Journal of Chemical Information and Modeling
|
November 10, 2025
Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations
José A Pérez, María M Zanardi, Ariel M Sarotti
Organic Letters
|
April 15, 2020
The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation
Maribel O Marcarino, María M Zanardi, Ariel M Sarotti
Natural Product Reports
|
July 2, 2021
A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide
Maribel O Marcarino, Soledad Cicetti, María M Zanardi, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2023
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen-Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory
Maribel O Marcarino, Lucas Passaglia, María M Zanardi, et al.
The Journal of Organic Chemistry
|
October 27, 2025
Mending Ties with Halogens. HALO-DP4+: An Approach for DP4+ Calculations in Organohalogenated Molecules
Lucas Passaglia, Bruno A Franco, María M Zanardi, et al.
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of 2